trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide

C28H33N5O3 — CID 59992089

IUPACtrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1)c1ccccc1
InChIInChI=1S/C28H33N5O3/c29-26(34)25(20-6-2-1-3-7-20)31-27(35)22-8-4-5-9-24(22)32-14-16-33(17-15-32)28(36)21-11-10-19-12-13-30-23(19)18-21/h1-3,6-7,10-13,18,22,24-25,30H,4-5,8-9,14-17H2,(H2,29,34)(H,31,35)/t22-,24-,25+/m1/s1
InChIKeyFOFLEFZZFKORIS-GPXOXTDOSA-N
MW487.60 g/mol
LogP2.83
Rot. Bonds6

About trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 59992089) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
PubChem CID59992089
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1)c1ccccc1
InChIInChI=1S/C28H33N5O3/c29-26(34)25(20-6-2-1-3-7-20)31-27(35)22-8-4-5-9-24(22)32-14-16-33(17-15-32)28(36)21-11-10-19-12-13-30-23(19)18-21/h1-3,6-7,10-13,18,22,24-25,30H,4-5,8-9,14-17H2,(H2,29,34)(H,31,35)/t22-,24-,25+/m1/s1
InChIKeyFOFLEFZZFKORIS-GPXOXTDOSA-N
XLogP2.83
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992087
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992127
(1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 142234603
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992058
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide
CID 159017930
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992021
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide
CID 59991989
trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide
CID 142234602
(2-cyclopentylpyrrolidin-1-yl)-(1H-indol-6-yl)methanone
CID 61073765
(2R,3R)-1-(1H-indole-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116493
(4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate
CID 142234555
(2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 59992050

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide (CID 59992089) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide is NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is FOFLEFZZFKORIS-GPXOXTDOSA-N. The full InChI is InChI=1S/C28H33N5O3/c29-26(34)25(20-6-2-1-3-7-20)31-27(35)22-8-4-5-9-24(22)32-14-16-33(17-15-32)28(36)21-11-10-19-12-13-30-23(19)18-21/h1-3,6-7,10-13,18,22,24-25,30H,4-5,8-9,14-17H2,(H2,29,34)(H,31,35)/t22-,24-,25+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59992089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).